PubChemLite - Tetrandrine (C38H42N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC

InChI

InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1

InChIKey

WVTKBKWTSCPRNU-KYJUHHDHSA-N

Compound name

(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	623.31154	242.3
[M+Na]+	645.29348	235.5
[M-H]-	621.29698	230.4
[M+NH4]+	640.33808	241.4
[M+K]+	661.26742	238.1
[M+H-H2O]+	605.30152	230.5
[M+HCOO]-	667.30246	229.6
[M+CH3COO]-	681.31811	237.4
[M+Na-2H]-	643.27893	242.2
[M]+	622.30371	244.5
[M]-	622.30481	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.31154

242.3

[M+Na]+

645.29348

235.5

[M-H]-

621.29698

230.4

[M+NH4]+

640.33808

241.4

[M+K]+

661.26742

238.1

[M+H-H2O]+

605.30152

230.5

[M+HCOO]-

667.30246

229.6

[M+CH3COO]-

681.31811

237.4

[M+Na-2H]-

643.27893

242.2

[M]+

622.30371

244.5

[M]-

622.30481

244.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tetrandrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe